MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01964927

Type: Ionized
Formula: C₁₅H₁₈BrN₄O+

SMILES:

Brc1cc2c3N=CN(CCC[NH+](C)C)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C15H17BrN4O/c1-19(2)6-3-7-20-9-17-13-11-8-10(16)4-5-12(11)18-14(13)15(20)21/h4-5,8-9,18H,3,6-7H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3228 kcal/mol

Physical Properties
Molecular Weight: 350.24 g/mol	logS: -3.59022	SlogP: 1.5806	Reactive groups: 0

Topological Properties
Globularity: 0.0487219	Sterimol/B1: 3.19768	Sterimol/B2: 3.33319	Sterimol/B3: 3.90691
Sterimol/B4: 5.14855	Sterimol/L: 17.9344

Surface and Volume Properties
Accessible surface: 565.537	Positive charged surface: 359.846	Negative charged surface: 200.732	Volume: 301.75
Hydrophobic surface: 408.803	Hydrophilic surface: 156.734

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01964926
IBS-ZINC06669572